5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

C20H20N4O3S — CID 17452557

IUPAC5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCOCCn1c(SCc2cc(-c3ccco3)on2)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H20N4O3S/c1-14-5-3-6-15(11-14)19-21-22-20(24(19)8-10-25-2)28-13-16-12-18(27-23-16)17-7-4-9-26-17/h3-7,9,11-12H,8,10,13H2,1-2H3
InChIKeyRBQMQNVOZFMJKD-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.44
Rot. Bonds8

About 5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 17452557) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID17452557
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCOCCn1c(SCc2cc(-c3ccco3)on2)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H20N4O3S/c1-14-5-3-6-15(11-14)19-21-22-20(24(19)8-10-25-2)28-13-16-12-18(27-23-16)17-7-4-9-26-17/h3-7,9,11-12H,8,10,13H2,1-2H3
InChIKeyRBQMQNVOZFMJKD-UHFFFAOYSA-N
XLogP4.44
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (CID 17452557) is 5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is COCCn1c(SCc2cc(-c3ccco3)on2)nnc1-c1cccc(C)c1.
What is the InChIKey of 5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is RBQMQNVOZFMJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-14-5-3-6-15(11-14)19-21-22-20(24(19)8-10-25-2)28-13-16-12-18(27-23-16)17-7-4-9-26-17/h3-7,9,11-12H,8,10,13H2,1-2H3.
What are the key properties of 5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 396.47 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 17452557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).